Information card for entry 7223652

Structure parameters

• Formula: C84 H132 O30 S14
• Calculated formula: C56 H36 O16
• SMILES: Oc1c2cc(c(O)c1O)C(c1cc(C(c3cc(C(c4cc(c(O)c(O)c4O)C2c2c(OC)cccc2)c2c(OC)cccc2)c(O)c(c3O)O)c2c(OC)cccc2)c(O)c(O)c1O)c1ccccc1OC
• Title of publication: Syntheses and characterization of aryl-substituted pyrogallol[4]arenes and resorcin[4]arenes
• Authors of publication: Pfeiffer, Constance R.; Feaster, Kyle A.; Dalgarno, Scott J.; Atwood, Jerry L.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 222
• a: 13.312 ± 0.0003 Å
• b: 17.0039 ± 0.0004 Å
• c: 22.7649 ± 0.0005 Å
• α: 105.34 ± 0.001°
• β: 102.612 ± 0.001°
• γ: 106.369 ± 0.001°
• Cell volume: 4522.76 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1907
• Residual factor for significantly intense reflections: 0.1669
• Weighted residual factors for significantly intense reflections: 0.5569
• Weighted residual factors for all reflections included in the refinement: 0.5766
• Goodness-of-fit parameter for all reflections included in the refinement: 2.49
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No